1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide

C15H23ClIN3O2 — CID 3056626

IUPAC1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide
SMILESC[N+]1(CCCNC(=O)Nc2ccc(Cl)cc2)CCOCC1.[I-]
InChIInChI=1S/C15H22ClN3O2.HI/c1-19(9-11-21-12-10-19)8-2-7-17-15(20)18-14-5-3-13(16)4-6-14;/h3-6H,2,7-12H2,1H3,(H-,17,18,20);1H
InChIKeySMHJXZGTMUCTMX-UHFFFAOYSA-N
MW439.73 g/mol
LogP-0.67
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide

1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide (PubChem CID 3056626) has the molecular formula C15H23ClIN3O2 and a molecular weight of 439.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide
PubChem CID3056626
Molecular FormulaC15H23ClIN3O2
Molecular Weight439.73 g/mol
Exact Mass439.05
IUPAC Name1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide
SMILESC[N+]1(CCCNC(=O)Nc2ccc(Cl)cc2)CCOCC1.[I-]
InChIInChI=1S/C15H22ClN3O2.HI/c1-19(9-11-21-12-10-19)8-2-7-17-15(20)18-14-5-3-13(16)4-6-14;/h3-6H,2,7-12H2,1H3,(H-,17,18,20);1H
InChIKeySMHJXZGTMUCTMX-UHFFFAOYSA-N
XLogP-0.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.73
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
CID 110359308
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
1-(4-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
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1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340
1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 62667276
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437
1-(4-chlorophenyl)-3-(3-cyclohexyloxypropyl)urea
CID 27870222
4-chloro-N-[4-(3-hydroxypropylcarbamoylamino)phenyl]-N-methylbenzamide
CID 60577488
N-[3-[(4-chlorophenyl)carbamoylamino]propyl]-2-fluorobenzamide
CID 47985502

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide (CID 3056626) is 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide is C[N+]1(CCCNC(=O)Nc2ccc(Cl)cc2)CCOCC1.[I-].
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide?
The InChIKey is SMHJXZGTMUCTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2.HI/c1-19(9-11-21-12-10-19)8-2-7-17-15(20)18-14-5-3-13(16)4-6-14;/h3-6H,2,7-12H2,1H3,(H-,17,18,20);1H.
What are the key properties of 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide?
1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide has a molecular weight of 439.73 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(4-methylmorpholin-4-ium-4-yl)propyl]urea iodide is sourced from PubChem (CID 3056626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).